2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 690261
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C(=O)(N1CCC(N2CC(CO)CCC2)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H30N2O5/c1-15(28-18-4-5-19-20(11-18)27-14-26-19)21(25)22-9-6-17(7-10-22)23-8-2-3-16(12-23)13-24/h4-5,11,15-17,24H,2-3,6-10,12-14H2,1H3
• InChIKey: BGFYTQSSEMGNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: {1'-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.425497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4042795
• LogD (pH = 7.4): -1.0959771
• Log P: 0.9729883
• 摩尔折射率: 104.3768 cm^3
• 极化性: 41.174644 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.78
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5